1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine

• ChemBase ID: 698947
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: n1c(nc(cc1N1CCC(NC(c2ncncc2)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C20H29N7/c1-15-13-19(25-20(23-15)27-9-3-4-10-27)26-11-6-17(7-12-26)24-16(2)18-5-8-21-14-22-18/h5,8,13-14,16-17,24H,3-4,6-7,9-12H2,1-2H3
• InChIKey: MDCZAZJISSWNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(1-pyrimidin-4-ylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2707984
• LogD (pH = 7.4): 0.73485965
• Log P: 2.1711915
• Molar Refractivity: 109.3765 cm^3
• Polarizability: 40.704426 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -2.49
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5